ACCESSION: MSBNK-Osaka_Univ-OUF00450
RECORD_TITLE: Sakuranetin; GC-EI-TOF; MS; n TMS; RT:1080.632 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

CH$NAME: Sakuranetin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₆H₁₄O₅
CH$EXACT_MASS: 286.08412
CH$SMILES: COc(c3)cc(O1)c(c(O)3)C(=O)CC1c(c2)ccc(O)c2
CH$IUPAC: InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
CH$LINK: CAS 2957-21-3
CH$LINK: CHEBI 28927
CH$LINK: CHEMSPIDER 66249
CH$LINK: KEGG C09833
CH$LINK: PUBCHEM CID:73571
CH$LINK: INCHIKEY DJOJDHGQRNZXQQ-AWEZNQCLSA-N

AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 2971.487
AC$CHROMATOGRAPHY: RETENTION_TIME 1080.632 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-056r-2951400000-d20272b440111f7a94e8
PK$NUM_PEAK: 302
PK$PEAK: m/z int. rel.int.
  85 41 41
  86 10 10
  87 14 14
  88 29 29
  89 507 507
  90 72 72
  91 172 172
  92 29 29
  93 24 24
  94 18 18
  95 57 57
  96 19 19
  97 40 40
  98 11 11
  99 68 68
  100 15 15
  101 27 27
  102 46 46
  103 64 64
  104 41 41
  105 54 54
  106 10 10
  107 27 27
  108 12 12
  109 42 42
  110 16 16
  111 16 16
  112 2 2
  113 15 15
  114 4 4
  115 95 95
  116 26 26
  117 50 50
  118 17 17
  119 74 74
  120 39 39
  121 54 54
  122 7 7
  123 69 69
  124 23 23
  125 20 20
  126 6 6
  127 21 21
  128 17 17
  129 8 8
  130 8 8
  131 28 28
  133 45 45
  134 31 31
  135 133 133
  136 31 31
  137 56 56
  138 19 19
  139 15 15
  140 24 24
  141 3 3
  142 8 8
  143 16 16
  144 7 7
  145 23 23
  146 21 21
  147 45 45
  148 30 30
  149 114 114
  150 42 42
  151 166 166
  152 45 45
  153 18 18
  154 10 10
  155 1 1
  156 11 11
  157 5 5
  159 5 5
  160 5 5
  161 111 111
  162 38 38
  163 56 56
  164 30 30
  165 47 47
  166 27 27
  167 33 33
  168 9 9
  169 13 13
  170 15 15
  171 8 8
  172 23 23
  173 10 10
  174 5 5
  175 70 70
  176 38 38
  177 269 269
  178 106 106
  179 286 286
  180 73 73
  181 75 75
  182 11 11
  183 13 13
  184 19 19
  185 22 22
  186 20 20
  187 7 7
  188 4 4
  189 16 16
  190 67 67
  191 165 165
  192 320 320
  193 114 114
  194 55 55
  195 33 33
  196 13 13
  197 18 18
  199 43 43
  200 26 26
  202 33 33
  203 48 48
  204 20 20
  205 50 50
  206 36 36
  207 61 61
  208 27 27
  209 999 999
  210 201 201
  211 66 66
  212 15 15
  214 26 26
  215 65 65
  216 13 13
  217 16 16
  218 21 21
  219 27 27
  220 40 40
  221 39 39
  222 88 88
  223 61 61
  224 24 24
  225 5 5
  226 8 8
  227 6 6
  230 5 5
  232 54 54
  233 21 21
  234 13 13
  235 22 22
  236 23 23
  238 17 17
  239 10 10
  241 2 2
  242 8 8
  243 6 6
  244 6 6
  245 2 2
  246 5 5
  247 10 10
  248 53 53
  249 13 13
  250 4 4
  251 9 9
  252 2 2
  253 15 15
  254 1 1
  255 10 10
  256 6 6
  257 6 6
  258 6 6
  260 2 2
  261 6 6
  262 49 49
  263 14 14
  264 27 27
  266 25 25
  267 2 2
  268 18 18
  269 8 8
  272 5 5
  275 6 6
  277 5 5
  278 9 9
  279 7 7
  280 10 10
  281 9 9
  282 9 9
  283 6 6
  284 10 10
  286 6 6
  288 4 4
  289 6 6
  294 71 71
  295 23 23
  296 26 26
  297 12 12
  298 8 8
  299 1 1
  300 6 6
  305 1 1
  306 6 6
  307 8 8
  308 1 1
  309 10 10
  310 20 20
  311 7 7
  312 9 9
  313 9 9
  314 1 1
  315 4 4
  316 3 3
  318 1 1
  319 2 2
  322 18 18
  323 8 8
  324 29 29
  325 11 11
  326 19 19
  327 11 11
  328 13 13
  333 2 2
  336 7 7
  338 13 13
  339 11 11
  340 32 32
  341 15 15
  342 3 3
  350 3 3
  353 9 9
  354 24 24
  355 26 26
  356 14 14
  357 9 9
  358 13 13
  359 9 9
  367 7 7
  368 18 18
  369 27 27
  370 32 32
  371 20 20
  372 8 8
  373 11 11
  374 9 9
  375 8 8
  376 1 1
  377 1 1
  379 6 6
  380 9 9
  381 9 9
  382 5 5
  383 4 4
  384 17 17
  385 11 11
  386 17 17
  387 16 16
  389 3 3
  395 7 7
  396 11 11
  397 31 31
  398 16 16
  399 6 6
  400 11 11
  401 14 14
  402 5 5
  403 9 9
  404 4 4
  408 3 3
  410 19 19
  411 44 44
  412 144 144
  413 97 97
  414 53 53
  415 28 28
  416 2 2
  418 2 2
  425 18 18
  426 81 81
  427 140 140
  428 387 387
  429 249 249
  430 97 97
  431 34 34
  432 2 2
  435 1 1
  436 2 2
  438 2 2
  439 3 3
  442 4 4
  443 9 9
  444 51 51
  445 32 32
  446 13 13
  447 6 6
  448 5 5
  457 19 19
  458 128 128
  459 181 181
  460 95 95
  461 34 34
  464 1 1
  475 4 4
  479 6 6
  483 2 2
  485 3 3
  489 2 2
  493 6 6
  495 1 1
  496 5 5
//